Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TD5J3N8TM7
EPA CompTox DTXSID90196643

Structure

InChI Key PURLWQWDGIIYBG-UHFFFAOYSA-N
Smiles FC1=CC=C(OCC)C=C1
InChI
InChI=1/C8H9FO/c1-2-10-8-5-3-7(9)4-6-8/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9FO
Molecular Weight 140.06
AlogP 2.22
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 459-26-7
NORMAN SUSDAT
FDA SRS TD5J3N8TM7
PubChem 68018